Copertina

Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Chen, Xin, Martinez, Jessica, Shao, Xuecheng, Riera, Marc, Paesani, Francesco, Andreussi, Oliviero, Pavanello, Michele
Natura:	Preprint
Pubblicazione:	2024
Soggetti:	Chemical Physics Computational Physics
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Machine learning the two-electron reduced density matrix in molecules and condensed phases
di: B., Jessica A. Martinez, et al.
Pubblicazione: (2026)

Vibrational frequencies and stark tuning rate with continuum electro-chemical models and grand canonical density functional theory
di: Weng, Mouyi, et al.
Pubblicazione: (2025)

The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics
di: Bondanza, Mattia, et al.
Pubblicazione: (2024)

Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding
di: B., Jessica A. Martinez, et al.
Pubblicazione: (2024)

Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT
di: Moldabekov, Zhandos A., et al.
Pubblicazione: (2024)

Wavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC
di: Kirsch, Till, et al.
Pubblicazione: (2021)

Polarizable Embedding QM/MM for Periodic Systems
di: Bessner, Julian, et al.
Pubblicazione: (2026)

Vertical Excitation Energies of Embedded Systems: The Vertical Excitation Model (VEM) within Polarizable QM/MM
di: Sepali, Chiara, et al.
Pubblicazione: (2025)

Accurate QM/MM Molecular Dynamics for Periodic Systems in \textsc{GPU4PySCF} with Applications to Enzyme Catalysis
di: Li, Chenghan, et al.
Pubblicazione: (2024)

Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations
di: Levy, Andrea, et al.
Pubblicazione: (2025)

Efficient polarizable QM/MM using the direct reaction field Hamiltonian with electrostatic potential fitted multipole operators
di: Fay, Thomas P., et al.
Pubblicazione: (2024)

Enhancing the Efficiency of Time-Dependent Density Functional Theory Calculations of Dynamic Response Properties
di: Moldabekov, Zhandos A., et al.
Pubblicazione: (2025)

Incorporating QM/MM molecular dynamics into the few-mode quantization approach for light-matter interactions in nanophotonic structures
di: Tichauer, Ruth H., et al.
Pubblicazione: (2025)

Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational Electrochemistry
di: Ni, Anton Z., et al.
Pubblicazione: (2025)

Prediction of the aqueous redox properties of functionalized quinones using a new QM/MM variational formulation
di: Labat, Maxime, et al.
Pubblicazione: (2025)

Atomistic QM/Classical Modeling of Surface-Enhanced Infrared Absorption
di: Sodomaco, Sveva, et al.
Pubblicazione: (2025)

Investigating the Electrochemical Double Layer with Quantum-Chemical Simulations and Implicit Solvation Models
di: Mangiameli, Alessandro, et al.
Pubblicazione: (2026)

Accuracy of Charge Densities in Electronic Structure Calculations
di: Gubler, Moritz, et al.
Pubblicazione: (2024)

tmQM-RDF Dataset: a Knowledge Graph Representing Transition Metal Complexes
di: Cibinel, Luca, et al.
Pubblicazione: (2026)

Neural Scaling Laws Surpass Chemical Accuracy for the Many-Electron Schrödinger Equation
di: Jiang, Du, et al.
Pubblicazione: (2025)

Extending Nonlocal Kinetic Energy Density Functionals to Isolated Systems via a Density-Functional-Dependent Kernel
di: Sun, Liang, et al.
Pubblicazione: (2025)

Oxygen Reduction Reaction on Single-Atom Catalysts From Density Functional Theory Calculations Combined with an Implicit Solvation Model
di: Abidin, Azim Fitri Zainul, et al.
Pubblicazione: (2024)

Quantum Simulations of Chemical Reactions: Achieving Accuracy with NISQ Devices
di: Sarkar, Maitreyee, et al.
Pubblicazione: (2025)

Many-body $GW$ calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach
di: Amblard, David, et al.
Pubblicazione: (2023)

Machine-Learned Potentials for Solvation Modeling
di: Banchode, Roopshree, et al.
Pubblicazione: (2025)

Orbital Energies Are Chemical Potentials in Ground-State Density Functional Theory and Excited-State $Δ$SCF Theory
di: Yang, Weitao, et al.
Pubblicazione: (2024)

Reduced Density Matrix Functional Theory And A Reduced Formulation Of Density Functional Theory
di: Fredheim, Håkon R., et al.
Pubblicazione: (2025)

Atom-Density Representations for Machine Learning
di: Willatt, Michael J., et al.
Pubblicazione: (2018)

Accelerating Hartree-Fock and Density Functional Theory Calculations using Tensor Hypercontraction
di: Hillers-Bendtsen, Andreas Erbs, et al.
Pubblicazione: (2025)

Pooling Solvent Mixtures for Solvation Free Energy Predictions
di: Leenhouts, Roel J., et al.
Pubblicazione: (2024)

Beyond Born-Oppenheimer Time-Dependent Density Functional Theory
di: Li, Chen, et al.
Pubblicazione: (2025)

Leveraging Normalizing Flows for Orbital-Free Density Functional Theory
di: de Camargo, Alexandre, et al.
Pubblicazione: (2024)

A Machine Learning Model for the Chemistry of a Solvated Electron
di: Gao, Ruiqi, et al.
Pubblicazione: (2025)

Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry
di: Wei, Yujing, et al.
Pubblicazione: (2024)

Excited State Densities from Time-Dependent Density Functional Response Theory
di: Baranova, Anna, et al.
Pubblicazione: (2025)

Overcoming the Barrier of Orbital-Free Density Functional Theory for Molecular Systems Using Deep Learning
di: Zhang, He, et al.
Pubblicazione: (2023)

A Verbose Note on Density Functional Theory
di: Liu, Chang
Pubblicazione: (2024)

Ensemble Time-Dependent Density Functional Theory
di: Daas, Kimberly J., et al.
Pubblicazione: (2025)

Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents
di: Williams, Nicholas J., et al.
Pubblicazione: (2024)

The Joint Solvation Interaction
di: Hassanali, Ali, et al.
Pubblicazione: (2024)